CID 131750977

Marmeline

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC(=CCOC1=CC=C(C=C1)C(CNC(=O)/C=C\C2=CC=CC=C2)O)C
InChI
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-
InChIKey
AQBWTILJYRVPPH-JYRVWZFOSA-N
Compound name
(Z)-N-[2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 188.2
[M+Na]+ 374.17266 190.8
[M-H]- 350.17616 192.2
[M+NH4]+ 369.21726 199.4
[M+K]+ 390.14660 185.8
[M+H-H2O]+ 334.18070 179.3
[M+HCOO]- 396.18164 207.5
[M+CH3COO]- 410.19729 213.9
[M+Na-2H]- 372.15811 187.5
[M]+ 351.18289 187.8
[M]- 351.18399 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe